Template:Table - Output interval options: Difference between revisions
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| {{FILE|vasprun.xml}} || colspan="3" | | | {{FILE|vasprun.xml}} || colspan="3" | | ||
|- | |- | ||
| ↳ | | ↳ energy || no || no || yes | ||
|- | |- | ||
| ↳ forces <sup>(1)</sup> || no || no || yes | | ↳ forces <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ stress <sup>(1)</sup> || no || no || yes | | ↳ stress <sup>(1)</sup> || no || no || yes | ||
|- | |||
| ↳ structure <sup>(1)</sup> || no || no || yes | |||
|- | |- | ||
| ↳ time || no || no || yes | | ↳ time || no || no || yes | ||
|- | |- | ||
| {{FILE|vaspout.h5}} || colspan="3" | | | {{FILE|vaspout.h5}} || colspan="3" | | ||
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| ↳ stress || no || no<sup>(2)</sup> || yes | | ↳ stress || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ | | ↳ position_ions || yes || yes || yes | ||
|- | |- | ||
| ↳ lattice_vectors || yes || yes || yes | | ↳ lattice_vectors || yes || yes || yes | ||
|- | |- | ||
| ↳ | | ↳ ion_velocities || yes || yes || yes | ||
|- | |- | ||
| ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | | ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | ||
Revision as of 14:18, 27 March 2024
| Output file/property | NBLOCK | ML_OUTBLOCK | |
|---|---|---|---|
| 6.4.2 | 6.4.3 | ||
| screen output | no | yes | yes |
| OSZICAR | no | yes | yes |
| OUTCAR | |||
| ↳ energies and time | no | no | yes |
| ↳ forces and stress | yes | yes | yes |
| XDATCAR | yes | yes | yes |
| PCDAT (1) | yes | yes | yes |
| REPORT | yes | yes | yes |
| ML_LOGFILE | no | yes | yes |
| ML_HEAT | no | no | yes |
| ML_EATOM | no | no | yes |
| vasprun.xml | |||
| ↳ energy | no | no | yes |
| ↳ forces (1) | no | no | yes |
| ↳ stress (1) | no | no | yes |
| ↳ structure (1) | no | no | yes |
| ↳ time | no | no | yes |
| vaspout.h5 | |||
| ↳ energies | no | no(2) | yes |
| ↳ forces | no | no(2) | yes |
| ↳ stress | no | no(2) | yes |
| ↳ position_ions | yes | yes | yes |
| ↳ lattice_vectors | yes | yes | yes |
| ↳ ion_velocities | yes | yes | yes |
| ↳ pair_correlation (1) | yes | yes | yes |
(1) ML_OUTPUT_MODE = 0 can disable output completely
(2) Zeros are written for intermediate steps